4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid

C17H12O6 — CID 170457455

IUPAC4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
SMILESCOC(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H12O6/c1-23-17(22)13-8-4-11(5-9-13)15(19)14(18)10-2-6-12(7-3-10)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyQMLNEYZRPULBDE-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.24
Rot. Bonds5

About 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid

4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid (PubChem CID 170457455) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
PubChem CID170457455
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
SMILESCOC(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H12O6/c1-23-17(22)13-8-4-11(5-9-13)15(19)14(18)10-2-6-12(7-3-10)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyQMLNEYZRPULBDE-UHFFFAOYSA-N
XLogP2.24
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-(2-chloro-2-oxoacetyl)benzoate
CID 139757358
[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid
CID 69111970
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl benzoate;hydrate
CID 141218240
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid?
The IUPAC name of 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid (CID 170457455) is 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid?
The canonical SMILES for 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid is COC(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid?
The InChIKey is QMLNEYZRPULBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c1-23-17(22)13-8-4-11(5-9-13)15(19)14(18)10-2-6-12(7-3-10)16(20)21/h2-9H,1H3,(H,20,21).
What are the key properties of 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid?
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid has a molecular weight of 312.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid is sourced from PubChem (CID 170457455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).